CID 56956228

617245-31-5

Structural Information

Molecular Formula
C14H9F3O4
SMILES
C1=CC(=CC=C1C(=O)O)OC2=CC=C(C=C2)OC(F)(F)F
InChI
InChI=1S/C14H9F3O4/c15-14(16,17)21-12-7-5-11(6-8-12)20-10-3-1-9(2-4-10)13(18)19/h1-8H,(H,18,19)
InChIKey
GSCRADXIXLIBSR-UHFFFAOYSA-N
Compound name
4-[4-(trifluoromethoxy)phenoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

298.0453 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.05258 160.6
[M+Na]+ 321.03452 169.0
[M-H]- 297.03802 162.5
[M+NH4]+ 316.07912 174.8
[M+K]+ 337.00846 165.6
[M+H-H2O]+ 281.04256 150.9
[M+HCOO]- 343.04350 178.7
[M+CH3COO]- 357.05915 197.9
[M+Na-2H]- 319.01997 164.6
[M]+ 298.04475 159.0
[M]- 298.04585 159.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe